6-methyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

• ChemBase ID: 173121
• Molecular Formular: C15H13N
• Molecular Mass: 207.27042
• Monoisotopic Mass: 207.10479942
• SMILES: C1=Cc2c(Nc3c1cccc3)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)C=Cc1c(N2)cccc1
• InChI: InChI=1S/C15H13N/c1-11-6-9-15-13(10-11)8-7-12-4-2-3-5-14(12)16-15/h2-10,16H,1H3
• InChIKey: KBHZSHJGMSCTKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• IUPAC Traditional name: 6-methyl-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• Synonyms: 2-Methyl-5H-dibenz[b,f]azepine; 2-Methyl-5H-dibenzazepine; 2-Methyl-5H-dibenz[b,f]azepine-5-carboxamide; 2-Methyl Carbamazepine

Database IDs

• CAS Number: 70401-32-0; 70401-31-9
• PubChem SID: 164229031
• PubChem CID: 12498159

CALCULATED PROPERTIES

• Acid pKa: 19.824661
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.29318
• LogD (pH = 7.4): 4.293188
• Log P: 4.293188
• Molar Refractivity: 68.9822 cm^3
• Polarizability: 25.77346 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid; Yellow Solid
• Melting Point: 85-86°C

Safety Information

• Storage Condition: -20°C Freezer; Refrigerator

DETAILS

Toronto Research Chemicals - M266165

Intermediate in the preparation of 2-Methyl Carbamazepine (M266160).

Toronto Research Chemicals - M266160

A new internal standard for chromatographic assays of Carbamazepine (C175840) (Tegretol).

REFERENCES

• Allais, A., et al.: Eur. J. Med. Chem., 17, 371 (1982)
• Eichenberger, E., et al.: Arzneim.-Forsch., 34, 110 (1982)
• Learmonth, D., et al.: Eur. J. Med. Chem., 36, 227 (1982)